N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C24H31F3N4O4 — CID 91266209

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2nc(C)oc2C(F)(F)F)cc1
InChIInChI=1S/C24H31F3N4O4/c1-15-30-20(21(35-15)24(25,26)27)23(33)31-19(14-16-6-4-3-5-7-16)22(32)29-13-12-28-17-8-10-18(34-2)11-9-17/h8-11,16,19,28H,3-7,12-14H2,1-2H3,(H,29,32)(H,31,33)/t19-/m0/s1
InChIKeyNGPHRIJTFAGDGC-IBGZPJMESA-N
MW496.53 g/mol
LogP4.31
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 91266209) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID91266209
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2nc(C)oc2C(F)(F)F)cc1
InChIInChI=1S/C24H31F3N4O4/c1-15-30-20(21(35-15)24(25,26)27)23(33)31-19(14-16-6-4-3-5-7-16)22(32)29-13-12-28-17-8-10-18(34-2)11-9-17/h8-11,16,19,28H,3-7,12-14H2,1-2H3,(H,29,32)(H,31,33)/t19-/m0/s1
InChIKeyNGPHRIJTFAGDGC-IBGZPJMESA-N
XLogP4.31
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 91266209) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2nc(C)oc2C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is NGPHRIJTFAGDGC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-15-30-20(21(35-15)24(25,26)27)23(33)31-19(14-16-6-4-3-5-7-16)22(32)29-13-12-28-17-8-10-18(34-2)11-9-17/h8-11,16,19,28H,3-7,12-14H2,1-2H3,(H,29,32)(H,31,33)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 91266209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).